(3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(furan-2-ylmethyl)butanamide

C12H14N4O3 — CID 6248556

IUPAC(3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(furan-2-ylmethyl)butanamide
SMILESC/C(CC(=O)NCc1ccco1)=N\NC(=O)CC#N
InChIInChI=1S/C12H14N4O3/c1-9(15-16-11(17)4-5-13)7-12(18)14-8-10-3-2-6-19-10/h2-3,6H,4,7-8H2,1H3,(H,14,18)(H,16,17)/b15-9+
InChIKeyUNDMRSYUWMCXSK-OQLLNIDSSA-N
MW262.27 g/mol
LogP0.69
Rot. Bonds6

About (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(furan-2-ylmethyl)butanamide

(3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(furan-2-ylmethyl)butanamide (PubChem CID 6248556) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(furan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name(3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(furan-2-ylmethyl)butanamide
PubChem CID6248556
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name(3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(furan-2-ylmethyl)butanamide
SMILESC/C(CC(=O)NCc1ccco1)=N\NC(=O)CC#N
InChIInChI=1S/C12H14N4O3/c1-9(15-16-11(17)4-5-13)7-12(18)14-8-10-3-2-6-19-10/h2-3,6H,4,7-8H2,1H3,(H,14,18)(H,16,17)/b15-9+
InChIKeyUNDMRSYUWMCXSK-OQLLNIDSSA-N
XLogP0.69
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(furan-2-ylmethyl)butanamide?
The IUPAC name of (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(furan-2-ylmethyl)butanamide (CID 6248556) is (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(furan-2-ylmethyl)butanamide.
What is the SMILES notation for (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(furan-2-ylmethyl)butanamide?
The canonical SMILES for (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(furan-2-ylmethyl)butanamide is C/C(CC(=O)NCc1ccco1)=N\NC(=O)CC#N.
What is the InChIKey of (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(furan-2-ylmethyl)butanamide?
The InChIKey is UNDMRSYUWMCXSK-OQLLNIDSSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-9(15-16-11(17)4-5-13)7-12(18)14-8-10-3-2-6-19-10/h2-3,6H,4,7-8H2,1H3,(H,14,18)(H,16,17)/b15-9+.
What are the key properties of (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(furan-2-ylmethyl)butanamide?
(3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(furan-2-ylmethyl)butanamide has a molecular weight of 262.27 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-cyanoacetyl)hydrazinylidene]-N-(furan-2-ylmethyl)butanamide is sourced from PubChem (CID 6248556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).